60160180 -OEChem-04262406443D 62 69 0 1 0 0 0 0 0999 V2000 -0.7823 1.7568 -2.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 1.7636 2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -1.6189 -1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -1.6155 1.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 2.5854 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 2.5853 -0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -2.0984 -2.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -2.0947 2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 -2.9621 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -2.9598 1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 2.1564 -0.4889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5952 2.1575 0.4861 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4857 0.9602 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4859 0.9604 -0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9003 0.6606 1.4804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9005 0.6579 -1.4803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1037 1.9178 -1.8174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1038 1.9214 1.8150 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4288 -0.2502 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.2482 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -0.5193 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -0.5163 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 1.4324 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 1.4325 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -1.0428 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 -1.0405 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 0.4289 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 0.4290 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 -0.7879 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 -0.7868 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2727 0.7133 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.7122 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 -1.7300 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -1.7291 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -0.2290 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -0.2303 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0710 -1.4519 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 -1.4523 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6234 0.0677 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6219 0.0648 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 3.1135 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 3.1148 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 0.4768 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 0.4727 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 2.7463 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 2.7502 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 2.5557 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 2.5632 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 1.6611 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 1.6593 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -2.1594 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -2.1548 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8691 -2.1901 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 -2.1907 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 -3.4623 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -3.4605 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5208 0.7243 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1141 -0.8481 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2723 0.5565 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5186 0.7206 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1114 -0.8518 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2723 0.5538 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 47 1 0 0 0 0 2 18 1 0 0 0 0 2 48 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 25 1 0 0 0 0 7 51 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 33 1 0 0 0 0 9 55 1 0 0 0 0 10 34 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 49 1 0 0 0 0 32 36 2 0 0 0 0 32 50 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 38 1 0 0 0 0 36 40 1 0 0 0 0 37 53 1 0 0 0 0 38 54 1 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 40 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 M END > 60160180 > 0.8 > 1 > 48 1 -0.68 10 -0.53 13 0.2 14 0.2 15 0.06 16 0.06 17 0.28 18 0.28 19 -0.12 2 -0.68 20 -0.12 21 0.49 22 0.49 23 0.42 24 0.42 25 0.05 26 0.05 27 0.09 28 0.09 29 0.03 3 -0.57 30 0.03 31 -0.15 32 -0.15 33 0.08 34 0.08 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 -0.57 40 0.14 47 0.4 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.45 52 0.45 53 0.15 54 0.15 55 0.45 56 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.53 > 0.4 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 13 19 23 25 27 29 rings 6 14 20 24 26 28 30 rings 6 27 29 31 33 35 37 rings 6 28 30 32 34 36 38 rings 8 11 12 13 14 15 18 20 22 rings 8 11 12 13 14 16 17 19 21 rings > 40 > 6 > 2 > 0 > 0 > 0 > 1 > 999 > 0395F8B400000001 > 160.8249 > 92.78 > 10290309 65 17916309329576107511 10863032 1 18187932836361503072 11456790 92 17560254617388658155 11578080 2 18050248631567486956 117089 54 18120380019305806627 12236239 1 18410577283728798841 12422481 6 18130509647969336479 12467345 10 18411138026026565632 12633257 1 17418092157119657297 12788726 201 18131074779797461608 13140716 1 17702656804559557881 1361 2 17967537895817303250 13911987 19 16153430549550989414 14955137 171 17346314924971139209 15131766 46 13253353221843251962 15840311 113 18337394950032295269 19319366 153 17530676603028424538 21033648 29 15123506991290681139 21403212 168 12031792426663574614 23516275 137 18198086719124014314 23522609 53 18194433093170957444 23559900 14 17968661647592021929 23569914 152 16669599414395391551 24893992 56 17346600803692535387 2838139 119 8214139646715216391 44880168 125 17203324468950998982 46194498 28 16153712063219407647 5104073 3 17702666704480398099 5265222 85 17560801099983239846 57527452 28 18410023129836926647 6086070 43 15625645147482443633 70251023 43 18040714715261648224 > 764.49 14.82 2.63 1.99 0.01 0.2 0 6.38 0 0 0 -0.01 -0.08 -1.83 > 1794.854 > 378.8 > 2 5 10 $$$$